USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= 0.359 K(o=0.36,f=-2.3!) USER MOD Set 1.2: A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0129 K(o=-0.013,f=-0.86) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.871 13.650 1.311 1.00 0.00 N ATOM 213 CA GLN A 16 -1.990 12.723 1.177 1.00 0.00 C ATOM 214 C GLN A 16 -1.934 11.931 -0.146 1.00 0.00 C ATOM 215 O GLN A 16 -2.386 10.792 -0.195 1.00 0.00 O ATOM 216 CB GLN A 16 -3.286 13.537 1.339 1.00 0.00 C ATOM 217 CG GLN A 16 -4.586 12.815 0.951 1.00 0.00 C ATOM 218 CD GLN A 16 -4.912 11.582 1.802 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.175 11.148 2.682 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.061 10.982 1.574 1.00 0.00 N ATOM 0 HA GLN A 16 -1.944 11.959 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.366 13.853 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.202 14.441 0.736 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.414 13.520 1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.519 12.511 -0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.683 11.332 0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.329 10.167 2.126 1.00 0.00 H new ATOM 229 N MET A 17 -1.334 12.480 -1.210 1.00 0.00 N ATOM 230 CA MET A 17 -1.124 11.816 -2.495 1.00 0.00 C ATOM 231 C MET A 17 -0.122 10.674 -2.351 1.00 0.00 C ATOM 232 O MET A 17 -0.413 9.555 -2.776 1.00 0.00 O ATOM 233 CB MET A 17 -0.633 12.844 -3.522 1.00 0.00 C ATOM 234 CG MET A 17 -1.765 13.335 -4.422 1.00 0.00 C ATOM 235 SD MET A 17 -1.821 12.481 -6.021 1.00 0.00 S ATOM 236 CE MET A 17 -3.579 12.626 -6.427 1.00 0.00 C ATOM 0 H MET A 17 -0.970 13.433 -1.195 1.00 0.00 H new ATOM 0 HA MET A 17 -2.067 11.390 -2.839 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.188 13.693 -3.002 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.151 12.399 -4.135 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.716 13.196 -3.909 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.648 14.405 -4.592 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.772 12.146 -7.387 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.173 12.140 -5.653 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.853 13.679 -6.486 1.00 0.00 H new ATOM 245 N ALA A 18 1.011 10.931 -1.682 1.00 0.00 N ATOM 246 CA ALA A 18 1.974 9.878 -1.370 1.00 0.00 C ATOM 247 C ALA A 18 1.352 8.765 -0.513 1.00 0.00 C ATOM 248 O ALA A 18 1.761 7.613 -0.610 1.00 0.00 O ATOM 249 CB ALA A 18 3.221 10.493 -0.711 1.00 0.00 C ATOM 0 H ALA A 18 1.278 11.858 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 18 2.280 9.401 -2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.937 9.704 -0.480 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.678 11.209 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.933 11.002 0.209 1.00 0.00 H new ATOM 255 N ARG A 19 0.317 9.101 0.272 1.00 0.00 N ATOM 256 CA ARG A 19 -0.446 8.153 1.070 1.00 0.00 C ATOM 257 C ARG A 19 -1.447 7.362 0.238 1.00 0.00 C ATOM 258 O ARG A 19 -1.437 6.141 0.342 1.00 0.00 O ATOM 259 CB ARG A 19 -1.125 8.876 2.247 1.00 0.00 C ATOM 260 CG ARG A 19 -0.555 8.369 3.576 1.00 0.00 C ATOM 261 CD ARG A 19 -0.991 6.924 3.917 1.00 0.00 C ATOM 262 NE ARG A 19 -2.145 6.898 4.837 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.125 7.226 6.127 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.019 7.611 6.721 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.221 7.182 6.846 1.00 0.00 N ATOM 0 H ARG A 19 -0.013 10.062 0.366 1.00 0.00 H new ATOM 0 HA ARG A 19 0.253 7.420 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.969 9.951 2.162 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.201 8.707 2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.533 8.413 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.873 9.036 4.378 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.248 6.396 2.998 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.155 6.390 4.369 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.040 6.601 4.449 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.148 7.664 6.193 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.031 7.857 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.101 6.894 6.418 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.194 7.436 7.834 1.00 0.00 H new ATOM 279 N TYR A 20 -2.259 8.005 -0.595 1.00 0.00 N ATOM 280 CA TYR A 20 -3.213 7.369 -1.499 1.00 0.00 C ATOM 281 C TYR A 20 -2.542 6.285 -2.355 1.00 0.00 C ATOM 282 O TYR A 20 -3.005 5.150 -2.391 1.00 0.00 O ATOM 283 CB TYR A 20 -3.849 8.448 -2.386 1.00 0.00 C ATOM 284 CG TYR A 20 -5.176 9.024 -1.917 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.243 8.169 -1.567 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.364 10.414 -1.890 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.471 8.704 -1.132 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.601 10.958 -1.492 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.645 10.103 -1.081 1.00 0.00 C ATOM 290 OH TYR A 20 -8.783 10.652 -0.577 1.00 0.00 O ATOM 0 H TYR A 20 -2.272 9.023 -0.662 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.985 6.875 -0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.138 9.268 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.993 8.028 -3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.117 7.098 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.556 11.071 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.276 8.046 -0.839 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.750 12.028 -1.502 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.723 11.629 -0.622 1.00 0.00 H new ATOM 300 N TYR A 21 -1.426 6.632 -3.008 1.00 0.00 N ATOM 301 CA TYR A 21 -0.647 5.691 -3.818 1.00 0.00 C ATOM 302 C TYR A 21 -0.080 4.533 -2.994 1.00 0.00 C ATOM 303 O TYR A 21 -0.168 3.378 -3.406 1.00 0.00 O ATOM 304 CB TYR A 21 0.482 6.457 -4.510 1.00 0.00 C ATOM 305 CG TYR A 21 0.085 7.086 -5.836 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.699 8.257 -5.879 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.529 6.496 -7.035 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.010 8.853 -7.112 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.233 7.105 -8.276 1.00 0.00 C ATOM 310 CZ TYR A 21 -0.526 8.288 -8.312 1.00 0.00 C ATOM 311 OH TYR A 21 -0.767 8.909 -9.507 1.00 0.00 O ATOM 0 H TYR A 21 -1.038 7.575 -2.989 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.314 5.245 -4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.838 7.240 -3.841 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.317 5.777 -4.678 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.061 8.697 -4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.096 5.577 -7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.620 9.744 -7.142 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.589 6.662 -9.195 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.364 8.389 -10.233 1.00 0.00 H new ATOM 321 N SER A 22 0.467 4.826 -1.808 1.00 0.00 N ATOM 322 CA SER A 22 1.000 3.798 -0.926 1.00 0.00 C ATOM 323 C SER A 22 -0.105 2.863 -0.417 1.00 0.00 C ATOM 324 O SER A 22 0.110 1.658 -0.298 1.00 0.00 O ATOM 325 CB SER A 22 1.726 4.428 0.264 1.00 0.00 C ATOM 326 OG SER A 22 2.488 3.441 0.931 1.00 0.00 O ATOM 0 H SER A 22 0.549 5.774 -1.442 1.00 0.00 H new ATOM 0 HA SER A 22 1.708 3.209 -1.509 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.376 5.234 -0.078 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.004 4.870 0.951 1.00 0.00 H new ATOM 0 HG SER A 22 2.954 3.846 1.692 1.00 0.00 H new ATOM 332 N ALA A 23 -1.294 3.424 -0.146 1.00 0.00 N ATOM 333 CA ALA A 23 -2.480 2.667 0.220 1.00 0.00 C ATOM 334 C ALA A 23 -2.920 1.776 -0.937 1.00 0.00 C ATOM 335 O ALA A 23 -3.183 0.609 -0.677 1.00 0.00 O ATOM 336 CB ALA A 23 -3.618 3.602 0.663 1.00 0.00 C ATOM 0 H ALA A 23 -1.451 4.431 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.231 2.028 1.067 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.493 3.009 0.931 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.296 4.184 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.874 4.277 -0.154 1.00 0.00 H new ATOM 342 N LEU A 24 -2.933 2.256 -2.190 1.00 0.00 N ATOM 343 CA LEU A 24 -3.216 1.438 -3.370 1.00 0.00 C ATOM 344 C LEU A 24 -2.274 0.224 -3.429 1.00 0.00 C ATOM 345 O LEU A 24 -2.741 -0.901 -3.596 1.00 0.00 O ATOM 346 CB LEU A 24 -3.163 2.359 -4.616 1.00 0.00 C ATOM 347 CG LEU A 24 -2.833 1.674 -5.954 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.007 0.842 -6.470 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.444 2.708 -7.015 1.00 0.00 C ATOM 0 H LEU A 24 -2.745 3.234 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.216 1.005 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.127 2.857 -4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.420 3.136 -4.436 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.990 1.008 -5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.734 0.375 -7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.253 0.069 -5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.872 1.488 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.215 2.200 -7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.272 3.399 -7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.567 3.262 -6.679 1.00 0.00 H new ATOM 361 N ARG A 25 -0.965 0.443 -3.247 1.00 0.00 N ATOM 362 CA ARG A 25 0.014 -0.645 -3.233 1.00 0.00 C ATOM 363 C ARG A 25 -0.269 -1.660 -2.122 1.00 0.00 C ATOM 364 O ARG A 25 -0.341 -2.869 -2.381 1.00 0.00 O ATOM 365 CB ARG A 25 1.441 -0.068 -3.135 1.00 0.00 C ATOM 366 CG ARG A 25 2.239 -0.345 -4.416 1.00 0.00 C ATOM 367 CD ARG A 25 2.506 -1.839 -4.630 1.00 0.00 C ATOM 368 NE ARG A 25 3.906 -2.197 -4.344 1.00 0.00 N ATOM 369 CZ ARG A 25 4.442 -3.403 -4.506 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.727 -4.426 -4.919 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.715 -3.594 -4.262 1.00 0.00 N ATOM 0 H ARG A 25 -0.561 1.369 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.072 -1.192 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.391 1.007 -2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.956 -0.507 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.693 0.049 -5.273 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.189 0.188 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.845 -2.421 -3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.267 -2.106 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 25 4.515 -1.458 -3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.735 -4.305 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.164 -5.340 -5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.296 -2.817 -3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.125 -4.520 -4.387 1.00 0.00 H new ATOM 385 N ARG A 26 -0.450 -1.182 -0.883 1.00 0.00 N ATOM 386 CA ARG A 26 -0.734 -2.041 0.273 1.00 0.00 C ATOM 387 C ARG A 26 -2.082 -2.759 0.152 1.00 0.00 C ATOM 388 O ARG A 26 -2.188 -3.920 0.527 1.00 0.00 O ATOM 389 CB ARG A 26 -0.666 -1.208 1.560 1.00 0.00 C ATOM 390 CG ARG A 26 -0.248 -2.064 2.766 1.00 0.00 C ATOM 391 CD ARG A 26 -1.248 -2.033 3.933 1.00 0.00 C ATOM 392 NE ARG A 26 -0.558 -1.805 5.211 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.146 -0.637 5.687 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.380 0.492 5.046 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.518 -0.574 6.813 1.00 0.00 N ATOM 0 H ARG A 26 -0.403 -0.189 -0.655 1.00 0.00 H new ATOM 0 HA ARG A 26 0.026 -2.822 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.044 -0.392 1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.639 -0.756 1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.119 -3.096 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.722 -1.720 3.124 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.983 -1.245 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.795 -2.975 3.974 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.378 -2.626 5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.889 0.481 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.052 1.376 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.723 -1.427 7.333 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.831 0.329 7.171 1.00 0.00 H new ATOM 409 N TYR A 27 -3.094 -2.074 -0.396 1.00 0.00 N ATOM 410 CA TYR A 27 -4.438 -2.579 -0.649 1.00 0.00 C ATOM 411 C TYR A 27 -4.408 -3.742 -1.640 1.00 0.00 C ATOM 412 O TYR A 27 -4.979 -4.791 -1.353 1.00 0.00 O ATOM 413 CB TYR A 27 -5.307 -1.432 -1.159 1.00 0.00 C ATOM 414 CG TYR A 27 -6.737 -1.786 -1.498 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.556 -2.372 -0.512 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.252 -1.501 -2.775 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.900 -2.664 -0.803 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.598 -1.783 -3.068 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.426 -2.357 -2.077 1.00 0.00 C ATOM 420 OH TYR A 27 -10.720 -2.658 -2.350 1.00 0.00 O ATOM 0 H TYR A 27 -2.985 -1.103 -0.688 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.864 -2.964 0.277 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.317 -0.646 -0.404 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.836 -1.013 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.152 -2.596 0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.614 -1.066 -3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.529 -3.122 -0.054 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.998 -1.562 -4.047 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.933 -2.385 -3.267 1.00 0.00 H new ATOM 430 N ILE A 28 -3.694 -3.588 -2.765 1.00 0.00 N ATOM 431 CA ILE A 28 -3.472 -4.669 -3.729 1.00 0.00 C ATOM 432 C ILE A 28 -2.802 -5.865 -3.048 1.00 0.00 C ATOM 433 O ILE A 28 -3.271 -7.000 -3.209 1.00 0.00 O ATOM 434 CB ILE A 28 -2.672 -4.178 -4.955 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.540 -3.229 -5.810 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.168 -5.365 -5.807 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.715 -2.422 -6.826 1.00 0.00 C ATOM 0 H ILE A 28 -3.254 -2.707 -3.030 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.442 -5.000 -4.101 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.800 -3.633 -4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.293 -3.812 -6.341 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.073 -2.541 -5.154 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.608 -4.987 -6.663 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.520 -5.999 -5.201 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.019 -5.948 -6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.377 -1.773 -7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.980 -1.815 -6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.202 -3.105 -7.503 1.00 0.00 H new ATOM 448 N ASN A 29 -1.738 -5.639 -2.261 1.00 0.00 N ATOM 449 CA ASN A 29 -1.080 -6.714 -1.507 1.00 0.00 C ATOM 450 C ASN A 29 -2.062 -7.412 -0.550 1.00 0.00 C ATOM 451 O ASN A 29 -2.154 -8.637 -0.549 1.00 0.00 O ATOM 452 CB ASN A 29 0.153 -6.161 -0.766 1.00 0.00 C ATOM 453 CG ASN A 29 1.061 -7.262 -0.242 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.140 -8.358 -0.777 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.798 -7.013 0.825 1.00 0.00 N ATOM 0 H ASN A 29 -1.316 -4.720 -2.131 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.739 -7.474 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.719 -5.518 -1.440 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.176 -5.539 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.423 -7.731 1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.743 -6.103 1.282 1.00 0.00 H new ATOM 462 N MET A 30 -2.840 -6.646 0.224 1.00 0.00 N ATOM 463 CA MET A 30 -3.866 -7.172 1.124 1.00 0.00 C ATOM 464 C MET A 30 -4.928 -7.997 0.380 1.00 0.00 C ATOM 465 O MET A 30 -5.252 -9.105 0.810 1.00 0.00 O ATOM 466 CB MET A 30 -4.519 -6.028 1.911 1.00 0.00 C ATOM 467 CG MET A 30 -5.229 -6.562 3.160 1.00 0.00 C ATOM 468 SD MET A 30 -6.645 -5.585 3.723 1.00 0.00 S ATOM 469 CE MET A 30 -7.951 -6.370 2.737 1.00 0.00 C ATOM 0 H MET A 30 -2.771 -5.628 0.241 1.00 0.00 H new ATOM 0 HA MET A 30 -3.372 -7.848 1.822 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.760 -5.301 2.201 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.234 -5.506 1.276 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.567 -7.579 2.959 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.504 -6.622 3.972 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.907 -5.893 2.954 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.723 -6.260 1.677 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.009 -7.429 2.987 1.00 0.00 H new